2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide

C21H27ClN2O4S — CID 132671738

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
SMILESCCOc1cccc(CNC(=O)C(CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H27ClN2O4S/c1-5-19(21(25)23-14-16-8-7-9-18(12-16)28-6-2)24(29(4,26)27)20-13-17(22)11-10-15(20)3/h7-13,19H,5-6,14H2,1-4H3,(H,23,25)
InChIKeyXZOAXWPNPFMYMC-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.91
Rot. Bonds9

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide (PubChem CID 132671738) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
PubChem CID132671738
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
SMILESCCOc1cccc(CNC(=O)C(CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H27ClN2O4S/c1-5-19(21(25)23-14-16-8-7-9-18(12-16)28-6-2)24(29(4,26)27)20-13-17(22)11-10-15(20)3/h7-13,19H,5-6,14H2,1-4H3,(H,23,25)
InChIKeyXZOAXWPNPFMYMC-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132759
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132663380
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670537
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide
CID 132672237
N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 132666477
(2R)-2-(4-chlorophenoxy)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 99131710
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132672790
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218795
2-(4-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53284131

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide (CID 132671738) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide is CCOc1cccc(CNC(=O)C(CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide?
The InChIKey is XZOAXWPNPFMYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-5-19(21(25)23-14-16-8-7-9-18(12-16)28-6-2)24(29(4,26)27)20-13-17(22)11-10-15(20)3/h7-13,19H,5-6,14H2,1-4H3,(H,23,25).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide has a molecular weight of 438.98 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 132671738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).